(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C26H29N3O4S — CID 94080283

IUPAC(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1OC
InChIInChI=1S/C26H29N3O4S/c1-5-12-33-20-11-10-17(13-21(20)32-4)19-14-22(30)27-24-23(19)25(31)28-26(29(24)3)34-15-18-9-7-6-8-16(18)2/h6-11,13,19H,5,12,14-15H2,1-4H3,(H,27,30)/t19-/m0/s1
InChIKeyOINNJOKLRUSRAN-IBGZPJMESA-N
MW479.60 g/mol
LogP4.65
Rot. Bonds8

About (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080283) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID94080283
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1OC
InChIInChI=1S/C26H29N3O4S/c1-5-12-33-20-11-10-17(13-21(20)32-4)19-14-22(30)27-24-23(19)25(31)28-26(29(24)3)34-15-18-9-7-6-8-16(18)2/h6-11,13,19H,5,12,14-15H2,1-4H3,(H,27,30)/t19-/m0/s1
InChIKeyOINNJOKLRUSRAN-IBGZPJMESA-N
XLogP4.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080488
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039188
2-[(2-chlorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746477
(5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080254
2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746666
2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746667
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94788867
5-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746546
5-(3-ethoxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746581
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496359
5-(3,4-diethoxyphenyl)-1-methyl-2-[(3-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746492
(5R)-5-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 40774601

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080283) is (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1OC.
What is the InChIKey of (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OINNJOKLRUSRAN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-5-12-33-20-11-10-17(13-21(20)32-4)19-14-22(30)27-24-23(19)25(31)28-26(29(24)3)34-15-18-9-7-6-8-16(18)2/h6-11,13,19H,5,12,14-15H2,1-4H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 479.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methoxy-4-propoxyphenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).